2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid

C29H38N2O7 — CID 156747028

About 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid

2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid (PubChem CID 156747028) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
• PubChem CID: 156747028
• Molecular Formula: C29H38N2O7
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
• SMILES: C=C(O)CN(CCN(CC(=O)O)Cc1cc(CCC(C)=O)ccc1O)Cc1cc(CCC(C)=O)ccc1O
• InChI: InChI=1S/C29H38N2O7/c1-20(32)4-6-23-8-10-27(35)25(14-23)17-30(16-22(3)34)12-13-31(19-29(37)38)18-26-15-24(7-5-21(2)33)9-11-28(26)36/h8-11,14-15,34-36H,3-7,12-13,16-19H2,1-2H3,(H,37,38)
• InChIKey: XPMSCDCZCZPOOO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 138.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid (CID 156747028) is 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid is C=C(O)CN(CCN(CC(=O)O)Cc1cc(CCC(C)=O)ccc1O)Cc1cc(CCC(C)=O)ccc1O.

What is the InChIKey of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

The InChIKey is XPMSCDCZCZPOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-20(32)4-6-23-8-10-27(35)25(14-23)17-30(16-22(3)34)12-13-31(19-29(37)38)18-26-15-24(7-5-21(2)33)9-11-28(26)36/h8-11,14-15,34-36H,3-7,12-13,16-19H2,1-2H3,(H,37,38).

What are the key properties of 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid?

2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid has a molecular weight of 526.63 g/mol, XLogP of 3.60, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-[2-[[2-hydroxy-5-(3-oxobutyl)phenyl]methyl-(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 156747028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).